Dichlorosilane adsorption on the Al, Ga, and Zn-doped fullerenes

• Published in: Monatshefte für Chemie Vol. 153; no. 5-6; pp. 427 - 434
• Main Authors: Sadeghi, Masoome, Yousefi Siavoshani, Asal, Bazargani, Mahdiye, Jalil, Abduladheem Turki, Ramezani, Mojtaba, Poor Heravi, Mohammad Reza
• Format: Journal Article
• Language: English
• Published: Vienna Springer Vienna 01.06.2022; Springer Nature B.V
• Subjects: Adsorption; Aluminum; Analytical Chemistry; Buckminsterfullerene; Chemistry; Chemistry and Materials Science; Chemistry/Food Science; Density functional theory; Doping; Fullerenes; Gallium; Inorganic Chemistry; Organic Chemistry; Original Paper; Physical Chemistry; Theoretical and Computational Chemistry; Transition metals; Zinc; Electronic characteristics; Density functional theory; C; Sensors; fullerene; Dichlorosilane
• ISSN: 0026-9247; 1434-4475
• DOI: 10.1007/s00706-022-02926-8

Density functional theory calculations are utilized for probing the effect of doping Al, Ga, and Zn atoms on the sensing performance of a C 60 fullerene in detecting the dichlorosilane (DS) gas. We predicted that the interaction of pure C 60 with DS is physisorption, and the sensing response (SR) of C 60 is 8.6. The adsorption energy of DS changes from − 21.4 to − 84.4, − 86.7, and − 90.7 kJ/mol, by doping the Al, Ga, and Zn metals, respectively. Also, the corresponding SR meaningfully rises to 33.7, 52.3, and 92.9, indicating that the Zn transition metal much more increases the sensitivity of fullerene compared to the Al and Ga metals. Our theoretical results further support the fact that the metal@C 60 nanostructures have practical applications. Graphical abstract